Chemical ID: 6708370

Cc1ccn2cc([nH+]c2c1)c3ccc(cc3)Br
Chemical ID:
6708370
Name [?]:
8-(4-bromophenyl)-4-methyl-1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1ccn2cc([nH+]c2c1)c3ccc(cc3)Br
InChi [?]:
InChI=1/C14H11BrN2/c1-10-6-7-17-9-13(16-14(17)8-10)11-2-4-12(15)5-3-11/h2-9H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,16,13,15,3,4,10,6,2,11,14,7,9,17,8,5/E:(2,3)(4,5)/rA:17nCCCCNCCN+CCCCCCCCBr/rB:s1;s2;d3;s4;s5;d6;s7;s5d8;d2s9;s7;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12BrN2+
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:-20.4983
Area:417.212
Solvation:-30.9286
Coulombic:-2.94067
Bond Count [?]
All:19
Single:12
Double:7
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:288.163
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.25
LogP (Chemaxon):4.68

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Descriptor Annotations

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